[2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate

C16H13Cl2NO5S — CID 41174699

IUPAC[2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
SMILESCS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H13Cl2NO5S/c1-25(22,23)12-5-3-11(4-6-12)19-15(20)9-24-16(21)13-7-2-10(17)8-14(13)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyIRDDZXIPXJXUEX-UHFFFAOYSA-N
MW402.26 g/mol
LogP3.19
Rot. Bonds5

About [2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate

[2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate (PubChem CID 41174699) has the molecular formula C16H13Cl2NO5S and a molecular weight of 402.26 g/mol. Its IUPAC name is [2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
PubChem CID41174699
Molecular FormulaC16H13Cl2NO5S
Molecular Weight402.26 g/mol
Exact Mass400.99
IUPAC Name[2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
SMILESCS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H13Cl2NO5S/c1-25(22,23)12-5-3-11(4-6-12)19-15(20)9-24-16(21)13-7-2-10(17)8-14(13)18/h2-8H,9H2,1H3,(H,19,20)
InChIKeyIRDDZXIPXJXUEX-UHFFFAOYSA-N
XLogP3.19
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 2715251
[2-(4-ethylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7863033
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503052
[2-[4-(diethylsulfamoyl)anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2488667
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2503248
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate
CID 7857974
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502558
[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864627
[2-(4-acetamidoanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849964
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7873014
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2349809
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2669391

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate (CID 41174699) is [2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate is CS(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate?
The InChIKey is IRDDZXIPXJXUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO5S/c1-25(22,23)12-5-3-11(4-6-12)19-15(20)9-24-16(21)13-7-2-10(17)8-14(13)18/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate?
[2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate has a molecular weight of 402.26 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylanilino)-2-oxoethyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 41174699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).